Electron dynamics in optically excited systems: Molecules, solids and interfaces / Marvin Krenz ; [Promotionskommission Vorsitzender: Prof. Dr. Donat As, Erstgutachter: Prof. Dr. Wolf Gero Schmidt, Zweitgutachter: Prof. Dr. Simone Sanna, Vertreter des Mittelbaus: Dr. Julien Pinske]. Paderborn, 2023
Inhalt
- Contents
- Abbreviations
- Introduction
- Theoretical foundations
- Periodic boundary conditions, Born-Oppenheimer approximation
- Density functional theory
- Molecular dynamics using density functional theory
- Simulation of the temperature
- Phonons
- Excited states within density functional theory
- Interband transitions
- Localized states in density functional theory
- First reference system: Oxirane
- Introductions
- Modelling the static molecule
- The dynamic system: Methods and parameters
- Results: Statistics of the NVE and NVT ensemble
- Results: States during the Reaction
- Polaron formation in lithium niobate
- Introduction: Lithium niobate and polarons
- Polarons in lithium niobate: Types and classifications
- Detection of polarons
- Modelling the free polaron
- Modelling the bound polaron
- Molecular dynamics: Parameters and starting configurations
- Analysing the trajectories: Thresholds and additional methods
- Results
- Non-adiabatic potential energy surface hopping in lithium niobate
- Exciton dynamics at the silicon-tetracene interface
- Conclusions
- Program modifications
- Publications
- Bibliography
- List of Figures
- List of Tables